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Chemical ID: 4311960
Chemical ID:
4311960
Name [?]:
3-phenacyl-3H-isobenzofuran-1-one
SMILES [?]:
c1ccc(cc1)C(=O)CC2c3ccccc3C(=O)O2
InChi [?]:
InChI=1/C16H12O3/c17-14(11-6-2-1-3-7-11)10-15-12-8-4-5-9-13(12)16(18)19-15/h1-9,15H,10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,13,14,3,5,12,15,9,4,11,16,7,10,17,8,18,19/E:(2,3)(6,7)/rA:19cCCCCCCCOCCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s16;d17;s10s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.07596 |
Area: | 440.988 |
Solvation: | -3.94873 |
Coulombic: | -28.3252 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 252.265 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.23 |
LogP (Chemaxon): | 2.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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